BhP_4OPh_4OPh

JOB |

Atomic coordinates [Å]

57
BhP_4OPh_4OPh_Par
C	-2.825254	-0.650729	2.336962
C	-1.632486	0.038414	2.237077
C	-1.262509	0.657397	1.043280
C	-2.120588	0.574965	-0.046074
C	-3.325850	-0.110381	0.037295
C	-3.677868	-0.728990	1.234275
H	-3.119342	-1.134039	3.259949
H	-0.974019	0.087150	3.098177
H	-1.862488	1.046046	-0.989254
H	-3.983894	-0.163391	-0.819168
C	0.083874	1.339647	0.966482
C	0.565493	2.705589	-1.077447
C	-0.855130	3.564960	0.565742
C	0.390338	3.835128	-1.853641
H	1.194091	1.876981	-1.370294
C	-1.058224	4.714861	-0.158883
H	-1.328322	3.375764	1.519976
C	-0.427420	4.854593	-1.392037
H	0.897209	3.902862	-2.806478
H	-1.704400	5.485895	0.237839
H	-0.574810	5.750071	-1.983277
C	1.227452	0.474680	0.501453
C	2.525512	0.798646	0.888226
C	1.031227	-0.632875	-0.324304
C	3.615021	0.056022	0.459777
H	2.697475	1.647693	1.543300
C	2.105816	-1.383675	-0.762546
H	0.028906	-0.922750	-0.614507
C	3.402631	-1.041957	-0.373837
H	4.615349	0.317318	0.776496
H	1.963765	-2.250208	-1.395819
N	-0.050201	2.589578	0.105415
O	-4.834071	-1.413130	1.420814
O	4.394583	-1.831623	-0.849123
C	-5.677633	-1.601925	0.327102
C	-6.760181	-0.755045	0.162173
C	-5.442185	-2.658956	-0.537045
C	-7.627564	-0.972607	-0.902070
H	-6.920147	0.051851	0.866900
C	-6.313943	-2.865757	-1.598531
H	-4.593214	-3.310470	-0.368313
C	-7.404520	-2.023497	-1.783250
H	-8.483205	-0.321966	-1.037544
H	-6.145183	-3.693094	-2.277392
H	-8.085561	-2.192466	-2.608396
C	5.702331	-1.585496	-0.428968
C	6.534489	-0.831452	-1.238212
C	6.148298	-2.141428	0.758676
C	7.850547	-0.625393	-0.841325
H	6.153842	-0.425727	-2.167644
C	7.464897	-1.927286	1.146592
H	5.472099	-2.737253	1.359789
C	8.315288	-1.169192	0.349875
H	8.514817	-0.043367	-1.468804
H	7.828457	-2.361010	2.070376
H	9.342649	-1.009763	0.653616
H	0.335593	1.736205	1.951779

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.396064
C1	H7	1.082581
C1	C2	1.381156
C2	C3	1.394695
C2	H8	1.085102
C3	C4	1.389168
C3	C11	1.511327
C4	H9	1.085413
C4	C5	1.388995
C5	H10	1.081370
C5	C6	1.392607
C6	O33	1.356337
C11	N32	1.523726
C11	H57	1.091527
C11	C22	1.507379
C12	N32	1.338544
C12	H15	1.080503
C12	C14	1.381671
C13	N32	1.345802
C13	H17	1.081789
C13	C16	1.374264
C14	H19	1.081390
C14	C18	1.386043
C16	H20	1.081400
C16	C18	1.392159
C18	H21	1.083129
C22	C23	1.392662
C22	C24	1.395370
C23	C25	1.386394
C23	H26	1.086082
C24	C27	1.382208
C24	H28	1.083002
C25	H30	1.081315
C25	C29	1.394840
C27	C29	1.396279
C27	H31	1.082632
C29	O34	1.354045
O33	C35	1.394075
O34	C46	1.395462
C35	C36	1.384311
C35	C37	1.385460
C36	C38	1.390072
C36	H39	1.083195
C37	H41	1.083371
C37	C40	1.389058
C38	C42	1.389459
C38	H43	1.083424
C40	C42	1.390281
C40	H44	1.083429
C42	H45	1.083159
C46	C47	1.384177
C46	C48	1.385080
C47	C49	1.389960
C47	H50	1.083212
C48	C51	1.389161
C48	H52	1.083323
C49	H54	1.083392
C49	C53	1.389482
C51	H55	1.083360
C51	C53	1.390190
C53	H56	1.083119

Total SCF energy

	Value	Units
Total Energy	-1363.56455640450667	Eh
Nuclear Repulsion	2945.93012508727816	Eh
Electronic Energy	-4309.49468763312234	Eh
One Electron Energy	-7678.05429767165515	Eh
Two Electron Energy	3368.55961003853281	Eh
Potential Energy	-2721.25820669570066	Eh
Kinetic Energy	1357.69365029119399	Eh
Virial Ratio	2.00432417586401

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.175298234	-1.084661938	0.090636296
y	5.015443318	-0.655536031	4.359907287
z	-2.630920265	1.987366659	-0.643553606
μ [Debye]			11.204448479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1363.5645564	Eh
Dispersion correction	-0.14972575	Eh
Final Single Point Energy	-1363.71433756	Eh
Nuclear Repulsion	2945.93012509	Eh

JOB |

Atomic coordinates [Å]

57
BhP_4OPh_4OPh_Par
C	-2.825254	-0.650729	2.336962
C	-1.632486	0.038414	2.237077
C	-1.262509	0.657397	1.043280
C	-2.120588	0.574965	-0.046074
C	-3.325850	-0.110381	0.037295
C	-3.677868	-0.728990	1.234275
H	-3.119342	-1.134039	3.259949
H	-0.974019	0.087150	3.098177
H	-1.862488	1.046046	-0.989254
H	-3.983894	-0.163391	-0.819168
C	0.083874	1.339647	0.966482
C	0.565493	2.705589	-1.077447
C	-0.855130	3.564960	0.565742
C	0.390338	3.835128	-1.853641
H	1.194091	1.876981	-1.370294
C	-1.058224	4.714861	-0.158883
H	-1.328322	3.375764	1.519976
C	-0.427420	4.854593	-1.392037
H	0.897209	3.902862	-2.806478
H	-1.704400	5.485895	0.237839
H	-0.574810	5.750071	-1.983277
C	1.227452	0.474680	0.501453
C	2.525512	0.798646	0.888226
C	1.031227	-0.632875	-0.324304
C	3.615021	0.056022	0.459777
H	2.697475	1.647693	1.543300
C	2.105816	-1.383675	-0.762546
H	0.028906	-0.922750	-0.614507
C	3.402631	-1.041957	-0.373837
H	4.615349	0.317318	0.776496
H	1.963765	-2.250208	-1.395819
N	-0.050201	2.589578	0.105415
O	-4.834071	-1.413130	1.420814
O	4.394583	-1.831623	-0.849123
C	-5.677633	-1.601925	0.327102
C	-6.760181	-0.755045	0.162173
C	-5.442185	-2.658956	-0.537045
C	-7.627564	-0.972607	-0.902070
H	-6.920147	0.051851	0.866900
C	-6.313943	-2.865757	-1.598531
H	-4.593214	-3.310470	-0.368313
C	-7.404520	-2.023497	-1.783250
H	-8.483205	-0.321966	-1.037544
H	-6.145183	-3.693094	-2.277392
H	-8.085561	-2.192466	-2.608396
C	5.702331	-1.585496	-0.428968
C	6.534489	-0.831452	-1.238212
C	6.148298	-2.141428	0.758676
C	7.850547	-0.625393	-0.841325
H	6.153842	-0.425727	-2.167644
C	7.464897	-1.927286	1.146592
H	5.472099	-2.737253	1.359789
C	8.315288	-1.169192	0.349875
H	8.514817	-0.043367	-1.468804
H	7.828457	-2.361010	2.070376
H	9.342649	-1.009763	0.653616
H	0.335593	1.736205	1.951779

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.396064
C1	H7	1.082581
C1	C2	1.381156
C2	C3	1.394695
C2	H8	1.085102
C3	C4	1.389168
C3	C11	1.511327
C4	H9	1.085413
C4	C5	1.388995
C5	H10	1.081370
C5	C6	1.392607
C6	O33	1.356337
C11	N32	1.523726
C11	H57	1.091527
C11	C22	1.507379
C12	N32	1.338544
C12	H15	1.080503
C12	C14	1.381671
C13	N32	1.345802
C13	H17	1.081789
C13	C16	1.374264
C14	H19	1.081390
C14	C18	1.386043
C16	H20	1.081400
C16	C18	1.392159
C18	H21	1.083129
C22	C23	1.392662
C22	C24	1.395370
C23	C25	1.386394
C23	H26	1.086082
C24	C27	1.382208
C24	H28	1.083002
C25	H30	1.081315
C25	C29	1.394840
C27	C29	1.396279
C27	H31	1.082632
C29	O34	1.354045
O33	C35	1.394075
O34	C46	1.395462
C35	C36	1.384311
C35	C37	1.385460
C36	C38	1.390072
C36	H39	1.083195
C37	H41	1.083371
C37	C40	1.389058
C38	C42	1.389459
C38	H43	1.083424
C40	C42	1.390281
C40	H44	1.083429
C42	H45	1.083159
C46	C47	1.384177
C46	C48	1.385080
C47	C49	1.389960
C47	H50	1.083212
C48	C51	1.389161
C48	H52	1.083323
C49	H54	1.083392
C49	C53	1.389482
C51	H55	1.083360
C51	C53	1.390190
C53	H56	1.083119

Total SCF energy

	Value	Units
Total Energy	-1363.56461179807116	Eh
Nuclear Repulsion	2944.95993659978149	Eh
Electronic Energy	-4308.52455546667170	Eh
One Electron Energy	-7676.11078677769547	Eh
Two Electron Energy	3367.58623131102377	Eh
Potential Energy	-2721.27629033515950	Eh
Kinetic Energy	1357.71167853708812	Eh
Virial Ratio	2.00431088083980

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.175298234	-1.084673311	0.090624923
y	5.015443318	-0.655534222	4.359909097
z	-2.630920265	1.987411831	-0.643508434
μ [Debye]			11.204435673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1363.5646118	Eh
Dispersion correction	-0.14972575	Eh
Final Single Point Energy	-1363.71433755	Eh
Nuclear Repulsion	2944.9599366	Eh
Zero point vibrational energy	0.46696986	Eh


Total enthalpy	-1363.22034269	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04225216	Eh
Rotational entropy	0.01788896	Eh
Translational entropy	0.02093877	Eh
Final entropy	0.08107989	Eh
Final Gibbs free energy	-1363.30142258	Eh

JOB |

Atomic coordinates [Å]

57
BhP_4OPh_4OPh_Par
C	-2.825254	-0.650729	2.336962
C	-1.632486	0.038414	2.237077
C	-1.262509	0.657397	1.043280
C	-2.120588	0.574965	-0.046074
C	-3.325850	-0.110381	0.037295
C	-3.677868	-0.728990	1.234275
H	-3.119342	-1.134039	3.259949
H	-0.974019	0.087150	3.098177
H	-1.862488	1.046046	-0.989254
H	-3.983894	-0.163391	-0.819168
C	0.083874	1.339647	0.966482
C	0.565493	2.705589	-1.077447
C	-0.855130	3.564960	0.565742
C	0.390338	3.835128	-1.853641
H	1.194091	1.876981	-1.370294
C	-1.058224	4.714861	-0.158883
H	-1.328322	3.375764	1.519976
C	-0.427420	4.854593	-1.392037
H	0.897209	3.902862	-2.806478
H	-1.704400	5.485895	0.237839
H	-0.574810	5.750071	-1.983277
C	1.227452	0.474680	0.501453
C	2.525512	0.798646	0.888226
C	1.031227	-0.632875	-0.324304
C	3.615021	0.056022	0.459777
H	2.697475	1.647693	1.543300
C	2.105816	-1.383675	-0.762546
H	0.028906	-0.922750	-0.614507
C	3.402631	-1.041957	-0.373837
H	4.615349	0.317318	0.776496
H	1.963765	-2.250208	-1.395819
N	-0.050201	2.589578	0.105415
O	-4.834071	-1.413130	1.420814
O	4.394583	-1.831623	-0.849123
C	-5.677633	-1.601925	0.327102
C	-6.760181	-0.755045	0.162173
C	-5.442185	-2.658956	-0.537045
C	-7.627564	-0.972607	-0.902070
H	-6.920147	0.051851	0.866900
C	-6.313943	-2.865757	-1.598531
H	-4.593214	-3.310470	-0.368313
C	-7.404520	-2.023497	-1.783250
H	-8.483205	-0.321966	-1.037544
H	-6.145183	-3.693094	-2.277392
H	-8.085561	-2.192466	-2.608396
C	5.702331	-1.585496	-0.428968
C	6.534489	-0.831452	-1.238212
C	6.148298	-2.141428	0.758676
C	7.850547	-0.625393	-0.841325
H	6.153842	-0.425727	-2.167644
C	7.464897	-1.927286	1.146592
H	5.472099	-2.737253	1.359789
C	8.315288	-1.169192	0.349875
H	8.514817	-0.043367	-1.468804
H	7.828457	-2.361010	2.070376
H	9.342649	-1.009763	0.653616
H	0.335593	1.736205	1.951779

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.396064
C1	H7	1.082581
C1	C2	1.381156
C2	C3	1.394695
C2	H8	1.085102
C3	C4	1.389168
C3	C11	1.511327
C4	H9	1.085413
C4	C5	1.388995
C5	H10	1.081370
C5	C6	1.392607
C6	O33	1.356337
C11	N32	1.523726
C11	H57	1.091527
C11	C22	1.507379
C12	N32	1.338544
C12	H15	1.080503
C12	C14	1.381671
C13	N32	1.345802
C13	H17	1.081789
C13	C16	1.374264
C14	H19	1.081390
C14	C18	1.386043
C16	H20	1.081400
C16	C18	1.392159
C18	H21	1.083129
C22	C23	1.392662
C22	C24	1.395370
C23	C25	1.386394
C23	H26	1.086082
C24	C27	1.382208
C24	H28	1.083002
C25	H30	1.081315
C25	C29	1.394840
C27	C29	1.396279
C27	H31	1.082632
C29	O34	1.354045
O33	C35	1.394075
O34	C46	1.395462
C35	C36	1.384311
C35	C37	1.385460
C36	C38	1.390072
C36	H39	1.083195
C37	H41	1.083371
C37	C40	1.389058
C38	C42	1.389459
C38	H43	1.083424
C40	C42	1.390281
C40	H44	1.083429
C42	H45	1.083159
C46	C47	1.384177
C46	C48	1.385080
C47	C49	1.389960
C47	H50	1.083212
C48	C51	1.389161
C48	H52	1.083323
C49	H54	1.083392
C49	C53	1.389482
C51	H55	1.083360
C51	C53	1.390190
C53	H56	1.083119

Total SCF energy

	Value	Units
Total Energy	-1354.47116801355742	Eh
Nuclear Repulsion	2944.95993659978149	Eh
Electronic Energy	-4299.43110461333890	Eh
One Electron Energy	-7672.52616294328345	Eh
Two Electron Energy	3373.09505832994455	Eh
Potential Energy	-2707.62613063509707	Eh
Kinetic Energy	1353.15496262153965	Eh
Virial Ratio	2.00097269376263
CCSD Energy	-1359.89071999	Eh
CCSD(T) Energy	-1360.16282685
T1 diagnostic	0.010860467

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.175298234	-1.070810555	0.104487679
y	5.015443318	-0.486637939	4.528805380
z	-2.630920265	1.991901558	-0.639018707
μ [Debye]			11.628369090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1354.47116801	Eh
Final Single Point Energy	-1360.16282685	Eh
Nuclear Repulsion	2944.9599366	Eh
CCSD Energy	-1359.89071999	Eh
CCSD(T) Energy	-1360.16282685

Report data

This HTML file

Title:	BhP_4OPh_4OPh_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501284
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C30H24NO2
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results